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1 substances in Reaxys
2018-04-07 07h:21m:11s (UTC)
O
1. Query
O
N
Search as: As drawn
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Reaxys ID 1958301 View in Reaxys
1/1 CAS Registry Number: 18086-24-3 Chemical Name: 2,5-bis(methoxy)phenylacetonitrile; 2,5-dimethoxyphenylacetonitrile; (2,5-dimethoxy-phenyl)-acetonitrile; (2,5-Dimethoxy-phenyl)-acetonitril; (2.5-Dimethoxy-phenyl)-essigsaeure-nitril Linear Structure Formula: C9H9NOCH2O Molecular Formula: C10H11NO2 Molecular Weight: 177.203 Type of Substance: isocyclic InChI Key: DBKDGRJAFWDOOJ-UHFFFAOYSA-N Note:
O
O
N
Substance Label (5) Label References 1b
Saraiah, Bonagiri; Gautam, Vibha; Acharya, Anand; Pasha, Mohamed A.; Hiriyakkanavar, Ila; European Journal of Organic Chemistry; vol. 2017; nb. 37; (2017); p. 5679 - 5688, View in Reaxys
5j
Acharya, Anand; Kumar, S. Vijay; Ila, Hiriyakkanavar; Chemistry - A European Journal; vol. 21; nb. 47; (2015); p. 17116 - 17125, View in Reaxys
11d
Nandi, Sukumar; Panda, Kausik; Suresh; Ila, Hiriyakkanavar; Junjappa, Hiriyakkanavar; Tetrahedron; vol. 60; nb. 16; (2004); p. 3663 - 3673, View in Reaxys
2c
Nandi, Sukumar; Syam Kumar; Ila, Hiriyakkanavar; Junjappa, Hiriyakkanavar; Journal of Organic Chemistry; vol. 67; nb. 14; (2002); p. 4916 - 4923, View in Reaxys
4b
Linders, Joannes T. M.; Flippen-Anderson, Judith L.; George, Clifford F.; Rice, Kenner C.; Tetrahedron Letters; vol. 40; nb. 20; (1999); p. 3905 - 3908, View in Reaxys
Druglikeness (1) 1 of 1
LogP
1.39
H Bond Donors
0
H Bond Acceptors
1
Rotatable Bonds
3
TPSA
42.25
Lipinski Number
4
Veber Number
2
Melting Point (7) 1 of 7
Melting Point [°C]
53 - 54
Solvent (Melting Point)
benzene; petroleum ether
Kitagawa; Kawaguchi; Inoue; Katayama; Chemical and Pharmaceutical Bulletin; vol. 39; nb. 11; (1991); p. 3030 - 3033, View in Reaxys 2 of 7
Melting Point [°C]
56 - 57
Solvent (Melting Point)
benzene; petroleum ether
Kalra et al.; Indian Journal of Chemistry; vol. 5; (1967); p. 287,289, View in Reaxys 3 of 7
Melting Point [°C]
52 - 53
Harley-Mason; Jackson; Journal of the Chemical Society; (1954); p. 1165,1168, View in Reaxys; Moore; Capaldi; Journal of Organic Chemistry; vol. 29; (1964); p. 2860, View in Reaxys 4 of 7
Melting Point [°C]
55 - 57
Solvent (Melting Point)
ethanol
Farkas; Varady; Acta Chimica Academiae Scientiarum Hungaricae; vol. 38; (1963); p. 283,285, View in Reaxys 5 of 7
Melting Point [°C]
55 - 57
Farkas; Varady; Magyar Kemiai Folyoirat; vol. 69; nb. 10; (1963); p. 458,459-460; Chem.Abstr.; vol. 60; nb. 7980c; (1964), View in Reaxys 6 of 7
Melting Point [°C]
52 - 54
Solvent (Melting Point)
aq. ethanol
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Green et al.; Journal of the Chemical Society; (1959); p. 3362,3369, View in Reaxys 7 of 7
Melting Point [°C]
54 - 55
Solvent (Melting Point)
ethanol
Sugasawa; Shigehara; Chemische Berichte; vol. 74; (1941); p. 459,462, View in Reaxys Boiling Point (2) Boiling Point [°C]
Pressure (Boiling Point) [Torr]
References
95
0.03
Han, Yu Xin; Jovanovic, Misa V.; Biehl, Edward R.; Journal of Organic Chemistry; vol. 50; nb. 8; (1985); p. 1334 - 1337, View in Reaxys
167
10
Sugasawa; Shigehara; Chemische Berichte; vol. 74; (1941); p. 459,462, View in Reaxys
NMR Spectroscopy (4) 1 of 4
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
CDCl3
Frequency (NMR Spectro- 400 scopy) [MHz] Kangani, Cyrous O.; Day, Billy W.; Kelley, David E.; Tetrahedron Letters; vol. 49; nb. 5; (2008); p. 914 - 918, View in Reaxys 2 of 4
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
CDCl3
Frequency (NMR Spectro- 100 scopy) [MHz] Kangani, Cyrous O.; Day, Billy W.; Kelley, David E.; Tetrahedron Letters; vol. 49; nb. 5; (2008); p. 914 - 918, View in Reaxys 3 of 4
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
CDCl3
Han, Yu Xin; Jovanovic, Misa V.; Biehl, Edward R.; Journal of Organic Chemistry; vol. 50; nb. 8; (1985); p. 1334 - 1337, View in Reaxys 4 of 4
Description (NMR Spectroscopy)
Spin-spin coupling constants
Solvents (NMR Spectroscopy)
CDCl3
Comment (NMR Spectroscopy)
1H-1H
Han, Yu Xin; Jovanovic, Misa V.; Biehl, Edward R.; Journal of Organic Chemistry; vol. 50; nb. 8; (1985); p. 1334 - 1337, View in Reaxys IR Spectroscopy (2) 1 of 2
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
KBr
Comment (IR Spectroscopy)
2254 cm**(-1)
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Kitagawa; Kawaguchi; Inoue; Katayama; Chemical and Pharmaceutical Bulletin; vol. 39; nb. 11; (1991); p. 3030 - 3033, View in Reaxys 2 of 2
Description (IR Spectroscopy)
Bands
Comment (IR Spectroscopy)
3020 - 820 cm**(-1)
Han, Yu Xin; Jovanovic, Misa V.; Biehl, Edward R.; Journal of Organic Chemistry; vol. 50; nb. 8; (1985); p. 1334 - 1337, View in Reaxys Mass Spectrometry (1) Description (Mass References Spectrometry) spectrum; electron impact (EI)
Kangani, Cyrous O.; Day, Billy W.; Kelley, David E.; Tetrahedron Letters; vol. 49; nb. 5; (2008); p. 914 - 918, View in Reaxys
Copyright © 2018 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
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